Navigation

HEAS Data Platform · Materials Science Database

KPm(WO4)2

Alexandria ALEX

Alex-ID: agm078197293 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
KPm(WO4)2
Alex-ID
agm078197293
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
343.56
ų
Cell a
7.7532
Å
Cell b
7.7532
Å
Cell c
7.5174
Å
α angle
62.35
°
β angle
117.65
°
γ angle
91.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPm(WO4)2
K
2.00 · 8.3%
Pm
2.00 · 8.3%
W
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6531
eV/atom
Corrected total energy
-206.5248
eV
Raw total energy
-177.8842
eV

Electronic Structure

Indirect band gap
3.2557
eV
Direct band gap
3.2832
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2_spg15

Decomposition

KPm(WO4)2

Computed at

2025-01-10 00:02:09

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078197293).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm078197293
data_agm078197293
_cell_length_a     7.75320
_cell_length_b     7.75320
_cell_length_c     7.51738
_cell_angle_alpha  62.34519
_cell_angle_beta   117.65481
_cell_angle_gamma  91.24428
_cell_volume       343.55985
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.78766 0.78766 0.75000 1.00000
  K2 K 0.21234 0.21234 0.25000 1.00000
  Pm1 Pm 0.77500 0.77500 0.25000 1.00000
  Pm2 Pm 0.22500 0.22500 0.75000 1.00000
  W1 W 0.30079 0.69044 0.78344 1.00000
  W2 W 0.69921 0.30956 0.21656 1.00000
  W3 W 0.69044 0.30079 0.71656 1.00000
  W4 W 0.30956 0.69921 0.28344 1.00000
  O1 O 0.59032 0.62744 0.02845 1.00000
  O2 O 0.40968 0.37256 0.97155 1.00000
  O3 O 0.62744 0.59032 0.47155 1.00000
  O4 O 0.37256 0.40968 0.52845 1.00000
  O5 O 0.77454 0.04458 0.31473 1.00000
  O6 O 0.22546 0.95542 0.68527 1.00000
  O7 O 0.04458 0.77454 0.18527 1.00000
  O8 O 0.95542 0.22546 0.81473 1.00000
  O9 O 0.37383 0.74854 0.55657 1.00000
  O10 O 0.62617 0.25146 0.44343 1.00000
  O11 O 0.74854 0.37383 0.94343 1.00000
  O12 O 0.25146 0.62617 0.05657 1.00000
  O13 O 0.62933 0.06292 0.86945 1.00000
  O14 O 0.37067 0.93708 0.13055 1.00000
  O15 O 0.06292 0.62933 0.63055 1.00000
  O16 O 0.93708 0.37067 0.36945 1.00000
Get direct link